USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (42 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 HIS HE2 : A 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: B 9 HIS HE2 : B 9 HIS NE2 : A 20 PC3CO3 :(H bumps) USER MOD NoAdj-H: A 20 PC3HO22 : A 20 PC3 O22 : A 20 PC3 C22 :(short bond) USER MOD NoAdj-H: A 20 PC3 HO6 : A 20 PC3 O6 : A 20 PC3 C24 :(short bond) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= 1.01 (180deg=-0.506!) USER MOD Single : A 20 PC3 O2 : rot 167:sc= 0 USER MOD Single : A 20 PC3 O23 : rot 140:sc= -10.6! USER MOD Single : B 7 LYS NZ :NH3+ 161:sc= -0.154! (180deg=-0.269!) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.513 -3.290 -0.470 1.00 0.00 C HETATM 2 O ACE A 0 -0.180 -2.111 -0.405 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.520 -4.375 -0.681 1.00 0.00 C HETATM 0 H1 ACE A 0 0.497 -5.068 0.160 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.298 -4.915 -1.602 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.510 -3.925 -0.754 1.00 0.00 H new ATOM 7 N CYS A 1 -1.771 -3.712 -0.358 1.00 0.00 N ATOM 8 CA CYS A 1 -2.915 -2.752 -0.159 1.00 0.00 C ATOM 9 C CYS A 1 -3.339 -2.446 1.328 1.00 0.00 C ATOM 10 O CYS A 1 -4.041 -1.448 1.512 1.00 0.00 O ATOM 11 CB CYS A 1 -4.072 -3.315 -1.023 1.00 0.00 C ATOM 12 SG CYS A 1 -3.643 -3.331 -2.784 1.00 0.00 S ATOM 0 H CYS A 1 -2.047 -4.693 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.599 -1.757 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.311 -4.327 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.967 -2.712 -0.871 1.00 0.00 H new ATOM 17 N GLY A 2 -2.928 -3.200 2.379 1.00 0.00 N ATOM 18 CA GLY A 2 -3.372 -2.942 3.780 1.00 0.00 C ATOM 19 C GLY A 2 -2.230 -2.647 4.778 1.00 0.00 C ATOM 20 O GLY A 2 -2.019 -1.486 5.119 1.00 0.00 O ATOM 0 H GLY A 2 -2.291 -3.991 2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.061 -2.097 3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.931 -3.808 4.135 1.00 0.00 H new ATOM 24 N ALA A 3 -1.495 -3.659 5.278 1.00 0.00 N ATOM 25 CA ALA A 3 -0.382 -3.435 6.248 1.00 0.00 C ATOM 26 C ALA A 3 0.992 -2.974 5.661 1.00 0.00 C ATOM 27 O ALA A 3 1.696 -2.185 6.296 1.00 0.00 O ATOM 28 CB ALA A 3 -0.275 -4.725 7.046 1.00 0.00 C ATOM 0 H ALA A 3 -1.643 -4.638 5.034 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.632 -2.570 6.863 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.525 -4.633 7.780 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.218 -4.915 7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.055 -5.553 6.372 1.00 0.00 H new ATOM 34 N GLU A 4 1.412 -3.470 4.489 1.00 0.00 N ATOM 35 CA GLU A 4 2.545 -2.875 3.721 1.00 0.00 C ATOM 36 C GLU A 4 2.264 -1.400 3.253 1.00 0.00 C ATOM 37 O GLU A 4 3.107 -0.512 3.412 1.00 0.00 O ATOM 38 CB GLU A 4 2.838 -3.796 2.547 1.00 0.00 C ATOM 39 CG GLU A 4 3.452 -5.174 2.905 1.00 0.00 C ATOM 40 CD GLU A 4 3.688 -6.054 1.708 1.00 0.00 C ATOM 41 OE1 GLU A 4 2.701 -6.585 1.159 1.00 0.00 O ATOM 42 OE2 GLU A 4 4.863 -6.251 1.343 1.00 0.00 O ATOM 0 H GLU A 4 0.991 -4.284 4.041 1.00 0.00 H new ATOM 0 HA GLU A 4 3.417 -2.797 4.370 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.909 -3.964 2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.518 -3.282 1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.398 -5.018 3.424 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.789 -5.689 3.600 1.00 0.00 H new ATOM 49 N ALA A 5 1.047 -1.143 2.732 1.00 0.00 N ATOM 50 CA ALA A 5 0.525 0.235 2.521 1.00 0.00 C ATOM 51 C ALA A 5 0.548 1.080 3.828 1.00 0.00 C ATOM 52 O ALA A 5 1.112 2.162 3.765 1.00 0.00 O ATOM 53 CB ALA A 5 -0.928 0.084 2.050 1.00 0.00 C ATOM 0 H ALA A 5 0.397 -1.875 2.445 1.00 0.00 H new ATOM 0 HA ALA A 5 1.151 0.753 1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.360 1.070 1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.952 -0.488 1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.505 -0.438 2.813 1.00 0.00 H new ATOM 59 N ALA A 6 0.011 0.623 4.977 1.00 0.00 N ATOM 60 CA ALA A 6 0.213 1.296 6.290 1.00 0.00 C ATOM 61 C ALA A 6 1.699 1.555 6.743 1.00 0.00 C ATOM 62 O ALA A 6 1.977 2.647 7.240 1.00 0.00 O ATOM 63 CB ALA A 6 -0.404 0.343 7.297 1.00 0.00 C ATOM 0 H ALA A 6 -0.570 -0.214 5.029 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.224 2.292 6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.302 0.757 8.300 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.460 0.205 7.067 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.107 -0.619 7.248 1.00 0.00 H new ATOM 69 N LYS A 7 2.636 0.585 6.572 1.00 0.00 N ATOM 70 CA LYS A 7 4.104 0.827 6.764 1.00 0.00 C ATOM 71 C LYS A 7 4.689 1.981 5.869 1.00 0.00 C ATOM 72 O LYS A 7 5.390 2.864 6.371 1.00 0.00 O ATOM 73 CB LYS A 7 4.764 -0.561 6.512 1.00 0.00 C ATOM 74 CG LYS A 7 6.282 -0.684 6.794 1.00 0.00 C ATOM 75 CD LYS A 7 6.960 -1.860 6.042 1.00 0.00 C ATOM 76 CE LYS A 7 6.396 -3.284 6.251 1.00 0.00 C ATOM 77 NZ LYS A 7 6.654 -3.751 7.644 1.00 0.00 N ATOM 0 H LYS A 7 2.408 -0.372 6.302 1.00 0.00 H new ATOM 0 HA LYS A 7 4.317 1.199 7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.246 -1.298 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.590 -0.834 5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.772 0.248 6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.435 -0.813 7.866 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.920 -1.640 4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.012 -1.874 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.324 -3.289 6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.855 -3.971 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.268 -4.709 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.679 -3.765 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.195 -3.105 8.317 1.00 0.00 H new ATOM 91 N ALA A 8 4.386 1.973 4.562 1.00 0.00 N ATOM 92 CA ALA A 8 4.626 3.125 3.660 1.00 0.00 C ATOM 93 C ALA A 8 3.878 4.457 4.038 1.00 0.00 C ATOM 94 O ALA A 8 4.437 5.533 3.873 1.00 0.00 O ATOM 95 CB ALA A 8 4.151 2.654 2.301 1.00 0.00 C ATOM 0 H ALA A 8 3.967 1.170 4.094 1.00 0.00 H new ATOM 0 HA ALA A 8 5.681 3.393 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.293 3.450 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.724 1.777 1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.093 2.395 2.355 1.00 0.00 H new ATOM 101 N HIS A 9 2.619 4.385 4.517 1.00 0.00 N ATOM 102 CA HIS A 9 1.872 5.535 5.117 1.00 0.00 C ATOM 103 C HIS A 9 2.568 6.154 6.385 1.00 0.00 C ATOM 104 O HIS A 9 2.842 7.356 6.344 1.00 0.00 O ATOM 105 CB HIS A 9 0.397 5.038 5.191 1.00 0.00 C ATOM 106 CG HIS A 9 -0.378 4.659 3.893 1.00 0.00 C ATOM 107 ND1 HIS A 9 -1.446 3.742 3.876 1.00 0.00 N ATOM 108 CD2 HIS A 9 -0.102 5.070 2.603 1.00 0.00 C ATOM 109 CE1 HIS A 9 -1.829 3.740 2.512 1.00 0.00 C ATOM 110 NE2 HIS A 9 -1.051 4.584 1.790 1.00 0.00 N ATOM 0 H HIS A 9 2.077 3.521 4.503 1.00 0.00 H new ATOM 0 HA HIS A 9 1.879 6.448 4.521 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.385 4.162 5.840 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.179 5.815 5.694 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.844 3.212 4.651 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.737 5.680 2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.633 3.146 2.102 1.00 0.00 H new ATOM 118 N ALA A 10 2.925 5.394 7.445 1.00 0.00 N ATOM 119 CA ALA A 10 3.863 5.862 8.499 1.00 0.00 C ATOM 120 C ALA A 10 5.233 6.460 7.997 1.00 0.00 C ATOM 121 O ALA A 10 5.599 7.579 8.383 1.00 0.00 O ATOM 122 CB ALA A 10 4.062 4.584 9.350 1.00 0.00 C ATOM 0 H ALA A 10 2.577 4.447 7.596 1.00 0.00 H new ATOM 0 HA ALA A 10 3.451 6.717 9.036 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.744 4.798 10.173 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.101 4.259 9.749 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.482 3.794 8.727 1.00 0.00 H new ATOM 128 N LYS A 11 5.944 5.737 7.099 1.00 0.00 N ATOM 129 CA LYS A 11 7.197 6.259 6.458 1.00 0.00 C ATOM 130 C LYS A 11 7.039 7.622 5.695 1.00 0.00 C ATOM 131 O LYS A 11 7.817 8.555 5.918 1.00 0.00 O ATOM 132 CB LYS A 11 7.790 5.093 5.611 1.00 0.00 C ATOM 133 CG LYS A 11 9.111 5.352 4.838 1.00 0.00 C ATOM 134 CD LYS A 11 10.308 5.809 5.712 1.00 0.00 C ATOM 135 CE LYS A 11 10.817 7.215 5.332 1.00 0.00 C ATOM 136 NZ LYS A 11 11.694 7.727 6.416 1.00 0.00 N ATOM 0 H LYS A 11 5.683 4.798 6.798 1.00 0.00 H new ATOM 0 HA LYS A 11 7.908 6.551 7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.954 4.246 6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.034 4.788 4.887 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.392 4.438 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.926 6.111 4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.010 5.806 6.760 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.122 5.092 5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.367 7.174 4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.975 7.891 5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.684 8.767 6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.347 7.384 7.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.666 7.389 6.265 1.00 0.00 H new ATOM 150 N ALA A 12 6.022 7.734 4.830 1.00 0.00 N ATOM 151 CA ALA A 12 5.582 9.012 4.233 1.00 0.00 C ATOM 152 C ALA A 12 5.205 10.069 5.327 1.00 0.00 C ATOM 153 O ALA A 12 6.037 10.917 5.586 1.00 0.00 O ATOM 154 CB ALA A 12 4.483 8.685 3.211 1.00 0.00 C ATOM 0 H ALA A 12 5.472 6.933 4.519 1.00 0.00 H new ATOM 0 HA ALA A 12 6.391 9.508 3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.131 9.607 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.885 8.023 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.652 8.193 3.716 1.00 0.00 H new ATOM 160 N ALA A 13 4.076 10.022 6.038 1.00 0.00 N ATOM 161 CA ALA A 13 3.777 10.868 7.249 1.00 0.00 C ATOM 162 C ALA A 13 4.960 11.460 8.131 1.00 0.00 C ATOM 163 O ALA A 13 4.916 12.618 8.552 1.00 0.00 O ATOM 164 CB ALA A 13 2.795 9.997 8.045 1.00 0.00 C ATOM 0 H ALA A 13 3.312 9.388 5.802 1.00 0.00 H new ATOM 0 HA ALA A 13 3.392 11.829 6.906 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.505 10.517 8.958 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.909 9.803 7.441 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.273 9.052 8.302 1.00 0.00 H new ATOM 170 N GLU A 14 6.001 10.646 8.370 1.00 0.00 N ATOM 171 CA GLU A 14 7.329 11.080 8.909 1.00 0.00 C ATOM 172 C GLU A 14 8.161 11.986 7.900 1.00 0.00 C ATOM 173 O GLU A 14 8.353 13.174 8.174 1.00 0.00 O ATOM 174 CB GLU A 14 8.025 9.757 9.369 1.00 0.00 C ATOM 175 CG GLU A 14 9.514 9.822 9.833 1.00 0.00 C ATOM 176 CD GLU A 14 10.506 9.118 8.921 1.00 0.00 C ATOM 177 OE1 GLU A 14 10.466 7.872 8.816 1.00 0.00 O ATOM 178 OE2 GLU A 14 11.325 9.784 8.257 1.00 0.00 O ATOM 0 H GLU A 14 5.956 9.642 8.194 1.00 0.00 H new ATOM 0 HA GLU A 14 7.231 11.763 9.753 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.440 9.342 10.190 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.965 9.047 8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.805 10.869 9.921 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.587 9.386 10.829 1.00 0.00 H new ATOM 185 N ALA A 15 8.641 11.462 6.749 1.00 0.00 N ATOM 186 CA ALA A 15 9.303 12.276 5.675 1.00 0.00 C ATOM 187 C ALA A 15 8.337 12.854 4.565 1.00 0.00 C ATOM 188 O ALA A 15 8.226 14.073 4.408 1.00 0.00 O ATOM 189 CB ALA A 15 10.456 11.405 5.134 1.00 0.00 C ATOM 0 H ALA A 15 8.586 10.468 6.528 1.00 0.00 H new ATOM 0 HA ALA A 15 9.685 13.205 6.098 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.980 11.944 4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.151 11.179 5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.052 10.476 4.732 1.00 0.00 H new ATOM 195 N GLY A 16 7.676 11.988 3.773 1.00 0.00 N ATOM 196 CA GLY A 16 6.526 12.358 2.879 1.00 0.00 C ATOM 197 C GLY A 16 5.201 12.824 3.532 1.00 0.00 C ATOM 198 O GLY A 16 4.153 12.226 3.279 1.00 0.00 O ATOM 0 H GLY A 16 7.916 10.998 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.865 13.153 2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.301 11.494 2.254 1.00 0.00 H new ATOM 202 N CYS A 17 5.250 13.882 4.346 1.00 0.00 N ATOM 203 CA CYS A 17 4.147 14.301 5.246 1.00 0.00 C ATOM 204 C CYS A 17 2.695 14.325 4.705 1.00 0.00 C ATOM 205 O CYS A 17 1.709 14.491 5.430 1.00 0.00 O ATOM 206 CB CYS A 17 4.541 15.722 5.702 1.00 0.00 C ATOM 207 SG CYS A 17 4.832 16.903 4.337 1.00 0.00 S ATOM 0 H CYS A 17 6.068 14.489 4.407 1.00 0.00 H new ATOM 0 HA CYS A 17 4.075 13.536 6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.753 16.115 6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.444 15.658 6.309 1.00 0.00 H new HETATM 212 N NH2 A 18 2.608 14.153 3.403 1.00 0.00 N TER 215 NH2 A 18 HETATM 216 C ACE B 0 -9.076 -0.122 -4.990 1.00 0.00 C HETATM 217 O ACE B 0 -10.095 -0.483 -5.567 1.00 0.00 O HETATM 218 CH3 ACE B 0 -9.106 1.093 -4.073 1.00 0.00 C HETATM 0 H1 ACE B 0 -8.817 0.795 -3.065 1.00 0.00 H new HETATM 0 H2 ACE B 0 -8.409 1.845 -4.443 1.00 0.00 H new HETATM 0 H3 ACE B 0 -10.113 1.510 -4.054 1.00 0.00 H new ATOM 222 N CYS B 1 -7.986 -0.844 -5.230 1.00 0.00 N ATOM 223 CA CYS B 1 -6.620 -0.523 -4.679 1.00 0.00 C ATOM 224 C CYS B 1 -5.723 0.459 -5.535 1.00 0.00 C ATOM 225 O CYS B 1 -4.809 1.045 -4.955 1.00 0.00 O ATOM 226 CB CYS B 1 -5.946 -1.894 -4.392 1.00 0.00 C ATOM 227 SG CYS B 1 -4.291 -1.664 -3.699 1.00 0.00 S ATOM 0 H CYS B 1 -7.998 -1.680 -5.814 1.00 0.00 H new ATOM 0 HA CYS B 1 -6.739 0.072 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS B 1 -6.560 -2.468 -3.697 1.00 0.00 H new ATOM 0 HB3 CYS B 1 -5.882 -2.473 -5.313 1.00 0.00 H new ATOM 232 N GLY B 2 -5.938 0.673 -6.855 1.00 0.00 N ATOM 233 CA GLY B 2 -5.027 1.511 -7.701 1.00 0.00 C ATOM 234 C GLY B 2 -5.506 2.929 -8.100 1.00 0.00 C ATOM 235 O GLY B 2 -4.764 3.888 -7.914 1.00 0.00 O ATOM 0 H GLY B 2 -6.730 0.282 -7.365 1.00 0.00 H new ATOM 0 HA2 GLY B 2 -4.080 1.615 -7.171 1.00 0.00 H new ATOM 0 HA3 GLY B 2 -4.820 0.958 -8.617 1.00 0.00 H new ATOM 239 N ALA B 3 -6.698 3.090 -8.703 1.00 0.00 N ATOM 240 CA ALA B 3 -7.216 4.426 -9.124 1.00 0.00 C ATOM 241 C ALA B 3 -7.816 5.338 -8.002 1.00 0.00 C ATOM 242 O ALA B 3 -7.511 6.534 -7.990 1.00 0.00 O ATOM 243 CB ALA B 3 -8.201 4.142 -10.256 1.00 0.00 C ATOM 0 H ALA B 3 -7.329 2.317 -8.914 1.00 0.00 H new ATOM 0 HA ALA B 3 -6.374 5.041 -9.442 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -8.622 5.081 -10.616 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -7.682 3.641 -11.073 1.00 0.00 H new ATOM 0 HB3 ALA B 3 -9.003 3.502 -9.888 1.00 0.00 H new ATOM 249 N GLU B 4 -8.650 4.827 -7.069 1.00 0.00 N ATOM 250 CA GLU B 4 -9.008 5.589 -5.828 1.00 0.00 C ATOM 251 C GLU B 4 -7.768 5.936 -4.919 1.00 0.00 C ATOM 252 O GLU B 4 -7.678 7.043 -4.374 1.00 0.00 O ATOM 253 CB GLU B 4 -10.195 4.890 -5.123 1.00 0.00 C ATOM 254 CG GLU B 4 -11.599 5.172 -5.741 1.00 0.00 C ATOM 255 CD GLU B 4 -12.091 6.610 -5.680 1.00 0.00 C ATOM 256 OE1 GLU B 4 -12.366 7.116 -4.576 1.00 0.00 O ATOM 257 OE2 GLU B 4 -12.188 7.274 -6.728 1.00 0.00 O ATOM 0 H GLU B 4 -9.087 3.908 -7.139 1.00 0.00 H new ATOM 0 HA GLU B 4 -9.356 6.585 -6.104 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -10.021 3.814 -5.135 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -10.208 5.199 -4.078 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -11.580 4.862 -6.786 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -12.328 4.540 -5.234 1.00 0.00 H new ATOM 264 N ALA B 5 -6.770 5.028 -4.822 1.00 0.00 N ATOM 265 CA ALA B 5 -5.421 5.389 -4.291 1.00 0.00 C ATOM 266 C ALA B 5 -4.759 6.528 -5.119 1.00 0.00 C ATOM 267 O ALA B 5 -4.294 7.480 -4.505 1.00 0.00 O ATOM 268 CB ALA B 5 -4.472 4.194 -4.449 1.00 0.00 C ATOM 0 H ALA B 5 -6.864 4.051 -5.099 1.00 0.00 H new ATOM 0 HA ALA B 5 -5.569 5.691 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -3.488 4.457 -4.062 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -4.864 3.342 -3.894 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -4.389 3.933 -5.504 1.00 0.00 H new ATOM 274 N ALA B 6 -4.695 6.450 -6.466 1.00 0.00 N ATOM 275 CA ALA B 6 -4.032 7.473 -7.288 1.00 0.00 C ATOM 276 C ALA B 6 -4.593 8.948 -7.099 1.00 0.00 C ATOM 277 O ALA B 6 -3.849 9.906 -6.887 1.00 0.00 O ATOM 278 CB ALA B 6 -4.223 7.028 -8.730 1.00 0.00 C ATOM 0 H ALA B 6 -5.098 5.683 -7.005 1.00 0.00 H new ATOM 0 HA ALA B 6 -2.987 7.541 -6.985 1.00 0.00 H new ATOM 0 HB1 ALA B 6 -3.751 7.748 -9.399 1.00 0.00 H new ATOM 0 HB2 ALA B 6 -3.767 6.048 -8.872 1.00 0.00 H new ATOM 0 HB3 ALA B 6 -5.288 6.968 -8.954 1.00 0.00 H new ATOM 284 N LYS B 7 -5.937 9.071 -7.141 1.00 0.00 N ATOM 285 CA LYS B 7 -6.728 10.278 -6.749 1.00 0.00 C ATOM 286 C LYS B 7 -6.441 10.785 -5.288 1.00 0.00 C ATOM 287 O LYS B 7 -6.159 11.972 -5.101 1.00 0.00 O ATOM 288 CB LYS B 7 -8.187 9.810 -7.030 1.00 0.00 C ATOM 289 CG LYS B 7 -9.351 10.770 -6.704 1.00 0.00 C ATOM 290 CD LYS B 7 -10.675 10.233 -7.313 1.00 0.00 C ATOM 291 CE LYS B 7 -11.968 10.638 -6.583 1.00 0.00 C ATOM 292 NZ LYS B 7 -12.155 9.757 -5.394 1.00 0.00 N ATOM 0 H LYS B 7 -6.533 8.307 -7.460 1.00 0.00 H new ATOM 0 HA LYS B 7 -6.470 11.178 -7.307 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -8.254 9.557 -8.088 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -8.352 8.889 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -9.455 10.874 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -9.136 11.762 -7.101 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -10.742 10.576 -8.345 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -10.623 9.145 -7.341 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -11.913 11.681 -6.273 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.822 10.549 -7.254 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.817 10.206 -4.730 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.539 8.840 -5.699 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.239 9.610 -4.924 1.00 0.00 H new ATOM 306 N ALA B 8 -6.466 9.914 -4.251 1.00 0.00 N ATOM 307 CA ALA B 8 -5.922 10.260 -2.906 1.00 0.00 C ATOM 308 C ALA B 8 -4.427 10.734 -2.872 1.00 0.00 C ATOM 309 O ALA B 8 -4.056 11.566 -2.048 1.00 0.00 O ATOM 310 CB ALA B 8 -5.923 8.988 -2.068 1.00 0.00 C ATOM 0 H ALA B 8 -6.853 8.972 -4.314 1.00 0.00 H new ATOM 0 HA ALA B 8 -6.550 11.078 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA B 8 -5.530 9.206 -1.075 1.00 0.00 H new ATOM 0 HB2 ALA B 8 -6.942 8.611 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA B 8 -5.298 8.235 -2.548 1.00 0.00 H new ATOM 316 N HIS B 9 -3.568 10.115 -3.705 1.00 0.00 N ATOM 317 CA HIS B 9 -2.117 10.421 -3.795 1.00 0.00 C ATOM 318 C HIS B 9 -1.874 11.878 -4.322 1.00 0.00 C ATOM 319 O HIS B 9 -1.195 12.643 -3.638 1.00 0.00 O ATOM 320 CB HIS B 9 -1.510 9.221 -4.572 1.00 0.00 C ATOM 321 CG HIS B 9 -1.492 7.835 -3.892 1.00 0.00 C ATOM 322 ND1 HIS B 9 -1.188 6.678 -4.609 1.00 0.00 N ATOM 323 CD2 HIS B 9 -1.790 7.529 -2.573 1.00 0.00 C ATOM 324 CE1 HIS B 9 -1.162 5.704 -3.593 1.00 0.00 C ATOM 325 NE2 HIS B 9 -1.437 6.239 -2.381 1.00 0.00 N ATOM 0 H HIS B 9 -3.861 9.377 -4.345 1.00 0.00 H new ATOM 0 HA HIS B 9 -1.589 10.482 -2.844 1.00 0.00 H new ATOM 0 HB2 HIS B 9 -2.057 9.123 -5.510 1.00 0.00 H new ATOM 0 HB3 HIS B 9 -0.482 9.478 -4.828 1.00 0.00 H new ATOM 0 HD1 HIS B 9 -1.026 6.567 -5.610 1.00 0.00 H new ATOM 0 HD2 HIS B 9 -2.222 8.194 -1.840 1.00 0.00 H new ATOM 0 HE1 HIS B 9 -0.949 4.659 -3.760 1.00 0.00 H new ATOM 333 N ALA B 10 -2.493 12.257 -5.455 1.00 0.00 N ATOM 334 CA ALA B 10 -2.627 13.661 -5.915 1.00 0.00 C ATOM 335 C ALA B 10 -3.244 14.667 -4.872 1.00 0.00 C ATOM 336 O ALA B 10 -2.624 15.691 -4.554 1.00 0.00 O ATOM 337 CB ALA B 10 -3.519 13.499 -7.174 1.00 0.00 C ATOM 0 H ALA B 10 -2.924 11.587 -6.092 1.00 0.00 H new ATOM 0 HA ALA B 10 -1.654 14.119 -6.094 1.00 0.00 H new ATOM 0 HB1 ALA B 10 -3.699 14.477 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA B 10 -3.015 12.858 -7.897 1.00 0.00 H new ATOM 0 HB3 ALA B 10 -4.470 13.048 -6.890 1.00 0.00 H new ATOM 343 N LYS B 11 -4.429 14.340 -4.298 1.00 0.00 N ATOM 344 CA LYS B 11 -5.081 15.224 -3.267 1.00 0.00 C ATOM 345 C LYS B 11 -4.201 15.483 -1.994 1.00 0.00 C ATOM 346 O LYS B 11 -4.117 16.596 -1.472 1.00 0.00 O ATOM 347 CB LYS B 11 -6.480 14.629 -2.908 1.00 0.00 C ATOM 348 CG LYS B 11 -7.593 15.625 -2.477 1.00 0.00 C ATOM 349 CD LYS B 11 -7.319 16.613 -1.316 1.00 0.00 C ATOM 350 CE LYS B 11 -6.873 16.081 0.059 1.00 0.00 C ATOM 351 NZ LYS B 11 -7.972 15.353 0.744 1.00 0.00 N ATOM 0 H LYS B 11 -4.952 13.492 -4.517 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.202 16.214 -3.707 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.842 14.074 -3.773 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.343 13.908 -2.102 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.861 16.216 -3.353 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -8.471 15.038 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.554 17.310 -1.657 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -8.230 17.191 -1.160 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -6.018 15.417 -0.067 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -6.542 16.912 0.682 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -7.638 15.008 1.667 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -8.778 15.995 0.885 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -8.270 14.546 0.160 1.00 0.00 H new ATOM 365 N ALA B 12 -3.575 14.428 -1.459 1.00 0.00 N ATOM 366 CA ALA B 12 -2.534 14.553 -0.426 1.00 0.00 C ATOM 367 C ALA B 12 -1.278 15.360 -0.889 1.00 0.00 C ATOM 368 O ALA B 12 -1.056 16.433 -0.361 1.00 0.00 O ATOM 369 CB ALA B 12 -2.263 13.140 0.053 1.00 0.00 C ATOM 0 H ALA B 12 -3.774 13.464 -1.728 1.00 0.00 H new ATOM 0 HA ALA B 12 -2.871 15.166 0.410 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -1.495 13.159 0.826 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -3.179 12.712 0.462 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -1.921 12.531 -0.784 1.00 0.00 H new ATOM 375 N ALA B 13 -0.478 14.949 -1.872 1.00 0.00 N ATOM 376 CA ALA B 13 0.567 15.817 -2.527 1.00 0.00 C ATOM 377 C ALA B 13 0.284 17.380 -2.657 1.00 0.00 C ATOM 378 O ALA B 13 1.192 18.201 -2.520 1.00 0.00 O ATOM 379 CB ALA B 13 0.829 15.099 -3.856 1.00 0.00 C ATOM 0 H ALA B 13 -0.517 14.005 -2.256 1.00 0.00 H new ATOM 0 HA ALA B 13 1.443 15.896 -1.883 1.00 0.00 H new ATOM 0 HB1 ALA B 13 1.581 15.647 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA B 13 1.188 14.089 -3.659 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -0.095 15.050 -4.432 1.00 0.00 H new ATOM 385 N GLU B 14 -0.996 17.728 -2.876 1.00 0.00 N ATOM 386 CA GLU B 14 -1.570 19.098 -2.710 1.00 0.00 C ATOM 387 C GLU B 14 -1.628 19.526 -1.175 1.00 0.00 C ATOM 388 O GLU B 14 -0.808 20.343 -0.749 1.00 0.00 O ATOM 389 CB GLU B 14 -2.928 19.061 -3.498 1.00 0.00 C ATOM 390 CG GLU B 14 -4.031 20.126 -3.199 1.00 0.00 C ATOM 391 CD GLU B 14 -5.354 19.565 -2.675 1.00 0.00 C ATOM 392 OE1 GLU B 14 -6.124 18.992 -3.476 1.00 0.00 O ATOM 393 OE2 GLU B 14 -5.623 19.654 -1.459 1.00 0.00 O ATOM 0 H GLU B 14 -1.692 17.049 -3.184 1.00 0.00 H new ATOM 0 HA GLU B 14 -0.955 19.896 -3.126 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.689 19.130 -4.559 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -3.372 18.079 -3.334 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.641 20.835 -2.468 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -4.229 20.687 -4.113 1.00 0.00 H new ATOM 400 N ALA B 15 -2.547 18.984 -0.339 1.00 0.00 N ATOM 401 CA ALA B 15 -2.620 19.289 1.131 1.00 0.00 C ATOM 402 C ALA B 15 -1.833 18.311 2.094 1.00 0.00 C ATOM 403 O ALA B 15 -1.003 18.753 2.893 1.00 0.00 O ATOM 404 CB ALA B 15 -4.120 19.414 1.461 1.00 0.00 C ATOM 0 H ALA B 15 -3.260 18.325 -0.652 1.00 0.00 H new ATOM 0 HA ALA B 15 -2.084 20.218 1.326 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -4.242 19.637 2.521 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.557 20.218 0.869 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.623 18.476 1.227 1.00 0.00 H new ATOM 410 N GLY B 16 -2.113 16.995 2.048 1.00 0.00 N ATOM 411 CA GLY B 16 -1.273 15.919 2.690 1.00 0.00 C ATOM 412 C GLY B 16 0.135 15.633 2.104 1.00 0.00 C ATOM 413 O GLY B 16 0.427 14.494 1.738 1.00 0.00 O ATOM 0 H GLY B 16 -2.932 16.626 1.564 1.00 0.00 H new ATOM 0 HA2 GLY B 16 -1.148 16.178 3.741 1.00 0.00 H new ATOM 0 HA3 GLY B 16 -1.842 14.990 2.656 1.00 0.00 H new ATOM 417 N CYS B 17 0.971 16.666 2.007 1.00 0.00 N ATOM 418 CA CYS B 17 2.239 16.688 1.227 1.00 0.00 C ATOM 419 C CYS B 17 3.174 15.428 1.091 1.00 0.00 C ATOM 420 O CYS B 17 4.218 15.282 1.718 1.00 0.00 O ATOM 421 CB CYS B 17 2.999 17.889 1.851 1.00 0.00 C ATOM 422 SG CYS B 17 3.158 17.825 3.673 1.00 0.00 S ATOM 0 H CYS B 17 0.790 17.551 2.482 1.00 0.00 H new ATOM 0 HA CYS B 17 1.949 16.739 0.177 1.00 0.00 H new ATOM 0 HB2 CYS B 17 3.996 17.938 1.414 1.00 0.00 H new ATOM 0 HB3 CYS B 17 2.485 18.810 1.576 1.00 0.00 H new HETATM 427 N NH2 B 18 2.894 14.489 0.214 1.00 0.00 N TER 430 NH2 B 18 HETATM 431 CO3 PC3 A 20 -1.248 5.284 -0.345 1.00 0.00 CO HETATM 432 C PC3 A 20 -0.549 9.343 1.278 1.00 0.00 C HETATM 433 C1 PC3 A 20 0.795 8.995 0.866 1.00 0.00 C HETATM 434 C2A PC3 A 20 0.701 7.657 0.372 1.00 0.00 C HETATM 435 N2B PC3 A 20 -0.588 7.149 0.350 1.00 0.00 N HETATM 436 C2C PC3 A 20 -1.337 8.181 0.901 1.00 0.00 C HETATM 437 CA PC3 A 20 1.834 6.865 -0.075 1.00 0.00 C HETATM 438 C4C PC3 A 20 1.885 5.502 -0.568 1.00 0.00 C HETATM 439 C2 PC3 A 20 3.093 4.808 -0.914 1.00 0.00 C HETATM 440 C3 PC3 A 20 2.641 3.518 -1.397 1.00 0.00 C HETATM 441 C4A PC3 A 20 1.225 3.558 -1.245 1.00 0.00 C HETATM 442 N4B PC3 A 20 0.732 4.752 -0.745 1.00 0.00 N HETATM 443 CB PC3 A 20 0.349 2.456 -1.576 1.00 0.00 C HETATM 444 C6C PC3 A 20 -1.081 2.371 -1.451 1.00 0.00 C HETATM 445 C4 PC3 A 20 -1.833 1.225 -1.806 1.00 0.00 C HETATM 446 C5 PC3 A 20 -3.189 1.586 -1.479 1.00 0.00 C HETATM 447 C6A PC3 A 20 -3.104 2.900 -0.994 1.00 0.00 C HETATM 448 N6B PC3 A 20 -1.839 3.418 -0.972 1.00 0.00 N HETATM 449 CC PC3 A 20 -4.244 3.645 -0.551 1.00 0.00 C HETATM 450 C8C PC3 A 20 -4.307 4.939 0.092 1.00 0.00 C HETATM 451 C6 PC3 A 20 -5.490 5.498 0.672 1.00 0.00 C HETATM 452 C7 PC3 A 20 -5.071 6.855 1.027 1.00 0.00 C HETATM 453 C8A PC3 A 20 -3.661 6.903 0.761 1.00 0.00 C HETATM 454 N8B PC3 A 20 -3.181 5.740 0.193 1.00 0.00 N HETATM 455 CD PC3 A 20 -2.783 8.038 1.058 1.00 0.00 C HETATM 456 C8 PC3 A 20 3.503 2.347 -1.884 1.00 0.00 C HETATM 457 C9 PC3 A 20 1.997 9.937 0.908 1.00 0.00 C HETATM 458 C10 PC3 A 20 -5.911 7.897 1.762 1.00 0.00 C HETATM 459 C11 PC3 A 20 -4.468 0.790 -1.534 1.00 0.00 C HETATM 460 C12 PC3 A 20 4.555 5.196 -0.625 1.00 0.00 C HETATM 461 CX5 PC3 A 20 5.164 6.374 -1.428 1.00 0.00 C HETATM 462 C14 PC3 A 20 -0.978 10.714 1.780 1.00 0.00 C HETATM 463 C15 PC3 A 20 -1.233 10.884 3.289 1.00 0.00 C HETATM 464 C16 PC3 A 20 -6.827 4.805 1.098 1.00 0.00 C HETATM 465 C17 PC3 A 20 -6.881 3.241 1.186 1.00 0.00 C HETATM 466 C18 PC3 A 20 -1.295 0.012 -2.552 1.00 0.00 C HETATM 467 C19 PC3 A 20 -1.389 0.238 -4.076 1.00 0.00 C HETATM 468 C21 PC3 A 20 -2.593 10.345 3.670 1.00 0.00 C HETATM 469 O1 PC3 A 20 -2.656 9.135 3.992 1.00 0.00 O HETATM 470 O2 PC3 A 20 -3.613 11.023 3.436 1.00 0.00 O HETATM 471 C22 PC3 A 20 5.679 7.496 -0.531 1.00 0.00 C HETATM 472 O3 PC3 A 20 4.929 8.478 -0.359 1.00 0.00 O HETATM 473 O22 PC3 A 20 6.750 7.346 0.086 1.00 0.00 O HETATM 474 C23 PC3 A 20 -0.924 1.600 -4.560 1.00 0.00 C HETATM 475 O23 PC3 A 20 -0.713 2.505 -3.707 1.00 0.00 O HETATM 476 O4 PC3 A 20 -0.829 1.826 -5.776 1.00 0.00 O HETATM 477 C24 PC3 A 20 -7.869 2.583 2.155 1.00 0.00 C HETATM 478 O5 PC3 A 20 -7.560 2.574 3.363 1.00 0.00 O HETATM 479 O6 PC3 A 20 -8.900 2.056 1.702 1.00 0.00 O HETATM 0 HO32 PC3 A 20 0.090 3.009 -3.956 1.00 0.00 H new HETATM 0 H222 PC3 A 20 5.983 6.003 -2.045 1.00 0.00 H new HETATM 0 H221 PC3 A 20 4.410 6.774 -2.106 1.00 0.00 H new HETATM 0 H192 PC3 A 20 -2.425 0.095 -4.385 1.00 0.00 H new HETATM 0 H191 PC3 A 20 -0.798 -0.529 -4.577 1.00 0.00 H new HETATM 0 H182 PC3 A 20 -0.259 -0.169 -2.267 1.00 0.00 H new HETATM 0 H181 PC3 A 20 -1.862 -0.876 -2.273 1.00 0.00 H new HETATM 0 H172 PC3 A 20 -7.099 2.863 0.187 1.00 0.00 H new HETATM 0 H171 PC3 A 20 -5.882 2.892 1.448 1.00 0.00 H new HETATM 0 H162 PC3 A 20 -7.104 5.199 2.076 1.00 0.00 H new HETATM 0 H161 PC3 A 20 -7.599 5.121 0.397 1.00 0.00 H new HETATM 0 H152 PC3 A 20 -0.460 10.363 3.854 1.00 0.00 H new HETATM 0 H151 PC3 A 20 -1.167 11.939 3.557 1.00 0.00 H new HETATM 0 H142 PC3 A 20 -0.211 11.431 1.488 1.00 0.00 H new HETATM 0 H141 PC3 A 20 -1.891 10.992 1.254 1.00 0.00 H new HETATM 0 H122 PC3 A 20 4.634 5.437 0.435 1.00 0.00 H new HETATM 0 H121 PC3 A 20 5.175 4.317 -0.799 1.00 0.00 H new HETATM 0 H113 PC3 A 20 -4.646 0.458 -2.557 1.00 0.00 H new HETATM 0 H112 PC3 A 20 -4.385 -0.078 -0.880 1.00 0.00 H new HETATM 0 H111 PC3 A 20 -5.299 1.414 -1.205 1.00 0.00 H new HETATM 0 H103 PC3 A 20 -6.811 8.111 1.186 1.00 0.00 H new HETATM 0 H102 PC3 A 20 -6.191 7.513 2.743 1.00 0.00 H new HETATM 0 H101 PC3 A 20 -5.331 8.812 1.883 1.00 0.00 H new HETATM 0 HO2 PC3 A 20 -4.410 10.463 3.544 1.00 0.00 H new HETATM 0 HD PC3 A 20 -3.289 8.916 1.460 1.00 0.00 H new HETATM 0 HC PC3 A 20 -5.207 3.166 -0.724 1.00 0.00 H new HETATM 0 HB PC3 A 20 0.840 1.568 -1.975 1.00 0.00 H new HETATM 0 HA PC3 A 20 2.796 7.375 -0.033 1.00 0.00 H new HETATM 0 H93 PC3 A 20 1.801 10.805 0.279 1.00 0.00 H new HETATM 0 H92 PC3 A 20 2.168 10.263 1.934 1.00 0.00 H new HETATM 0 H91 PC3 A 20 2.881 9.415 0.541 1.00 0.00 H new HETATM 0 H83 PC3 A 20 4.100 2.666 -2.738 1.00 0.00 H new HETATM 0 H82 PC3 A 20 4.164 2.023 -1.080 1.00 0.00 H new HETATM 0 H81 PC3 A 20 2.859 1.519 -2.180 1.00 0.00 H new